[Wien] errors with struct_afm_check.f during AFM calculations of bcc Cr

[Peter Blaha]

I'd guess your WIEN2k installation is "uncomplete", other wise I don't 
understand why you had to copy the executable manually  ??

~/wien2k/struct_afm_check: Command not found.
 >
 > Then I
 > cd SRC_clmcopy
 > cp struct_afm_check ..

The error in struct_afm_check is connected with your file Cr_afm.inclmcopy
Have you looked at it ? Is ist present ? It should be the same as
Cr_afm.inclmcopy_st, which is created by afminput and copied 
automatically during initialization.

forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/phyliul/wien2k/Cr_afm/Cr_afm.inclmcopy
 >



Lei Liu schrieb:
> Dear Wien users,
> 
> I am trying to repeat the AFM calculations of the sample bcc Cr structure.
> I use the version WIEN2k_07.2 compiled with intel ifort 9.0 and MKL8.1.
> 
> I use the sample files in SRC_afminput/afminput_test
> For FM calculations everything is fine. But after I moved to AFM case following the steps in "WIEN2k-FAQ: Setup of antiferromagnetic calculations?"
> I encountered the error messages as below.
> 
> Could anyone tell me what happed here? Your help would be highly appreciated. I am very confused about these errors.
> 
> Many thanks.
> 
> Regards,
> 
> Lei LIU
> 
> 
> 1st, the error message is:
> ~/wien2k/struct_afm_check: Command not found.
> 
> Then I 
> cd SRC_clmcopy
> cp struct_afm_check ..
> 
> And the error messages are:
> 
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/phyliul/wien2k/Cr_afm/Cr_afm.inclmcopy
> Image              PC                Routine            Line        Source             
> struct_afm_check   0000000000454947  Unknown               Unknown  Unknown
> struct_afm_check   0000000000452D0E  Unknown               Unknown  Unknown
> struct_afm_check   000000000042DFFC  Unknown               Unknown  Unknown
> struct_afm_check   000000000040926B  Unknown               Unknown  Unknown
> struct_afm_check   0000000000408ED4  Unknown               Unknown  Unknown
> struct_afm_check   0000000000418E6E  Unknown               Unknown  Unknown
> struct_afm_check   00000000004041A6  Unknown               Unknown  Unknown
> struct_afm_check   0000000000402DAA  Unknown               Unknown  Unknown
> libc.so.6          00000033DD01C784  Unknown               Unknown  Unknown
> struct_afm_check   0000000000402CE9  Unknown               Unknown  Unknown
> 
> Then I checked the struct_afm_check.f, it seems that the  value of fname is still empty after calling getarg in the part
> 
> "      call getarg(2,fname)
>       if(fname.eq.'      ') call getarg(1,fname)
>       OPEN(1,FILE=fname,STATUS='OLD',ERR=8000)
>  8003 READ(1,*,END=8001) IUNIT,FNAME,STATUS,FORM,IRECL
>       OPEN(IUNIT,FILE=FNAME,STATUS=STATUS,FORM=FORM, &
>       ERR=8002)
>       GOTO 8003
>  8000 WRITE(*,*) ' ERROR IN OPENING MIXER.DEF !!!!' 
> "
> 
> The compile.msg is as below,
> 
> [SRC_clmcopy]$ more compile.msg
> make: `clean' is up to date.
> ifort  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML  -c clmcopy.f
> make: Circular modules.o <- modules.o dependency dropped.
> make: Circular reallocate.o <- modules.o dependency dropped.
> make: Circular reallocate.o <- reallocate.o dependency dropped.
> ifort  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML  -c reallocate.f
> ifort  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML  -c modules.f
> ifort  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML  -c struct_afm_check.f
> ifort  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML  -c readstruct.f
> ifort  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML  -c writestruct.f
> ifort  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML  -c outerr.f
> ifort -o ./clmcopy clmcopy.o -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML  -L/opt/intel/mkl/8.1/lib/em64t -lpthread
> ifort -o ./struct_afm_check modules.o  reallocate.o struct_afm_check.o readstruct.o writestruct.o outerr.o -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML  -L/opt/intel/mkl/8.1/lib/em64t -lpthread
> 
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